1-[(4-phenylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide

C28H22F3N5O2 — CID 19273520

About 1-[(4-phenylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide

1-[(4-phenylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide (PubChem CID 19273520) has the molecular formula C28H22F3N5O2 and a molecular weight of 517.51 g/mol. Its IUPAC name is 1-[(4-phenylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-phenylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide
• PubChem CID: 19273520
• Molecular Formula: C28H22F3N5O2
• Molecular Weight: 517.51 g/mol
• Exact Mass: 517.17
• IUPAC Name: 1-[(4-phenylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide
• SMILES: O=C(Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1)c1ccn(COc2ccc(-c3ccccc3)cc2)n1
• InChI: InChI=1S/C28H22F3N5O2/c29-28(30,31)23-8-4-5-20(15-23)17-36-18-24(16-32-36)33-27(37)26-13-14-35(34-26)19-38-25-11-9-22(10-12-25)21-6-2-1-3-7-21/h1-16,18H,17,19H2,(H,33,37)
• InChIKey: KSAVQYANGXUGSE-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.51
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(4-phenylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide?

The IUPAC name of 1-[(4-phenylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide (CID 19273520) is 1-[(4-phenylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-[(4-phenylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide?

The canonical SMILES for 1-[(4-phenylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide is O=C(Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1)c1ccn(COc2ccc(-c3ccccc3)cc2)n1.

What is the InChIKey of 1-[(4-phenylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide?

The InChIKey is KSAVQYANGXUGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5O2/c29-28(30,31)23-8-4-5-20(15-23)17-36-18-24(16-32-36)33-27(37)26-13-14-35(34-26)19-38-25-11-9-22(10-12-25)21-6-2-1-3-7-21/h1-16,18H,17,19H2,(H,33,37).

What are the key properties of 1-[(4-phenylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide?

1-[(4-phenylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide has a molecular weight of 517.51 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-phenylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 19273520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).